Details of the Drug

General Information of Drug (ID: DM39SEK)

Drug Name

BE-22179

Synonyms

BE 22179; AC1L4UUG; AC1Q6NP2; SCHEMBL14221468; FD-179; n,n'-[(1r,7s,14r,20s)-2,12,15,25-tetramethyl-11,24-dimethylidene-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontane-7,20-diyl]bis(3-hydroxyquinoline-2-carboxamide); 3-hydroxy-N-[(1R,7S,14R,20S)-7-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-dimethylidene-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-20-yl]quinoline-2-carboxamide

Indication

Disease Entry	ICD 11	Status	REF
leukaemia	2A60-2B33	Terminated	[1]
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Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

1061.2

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C46H48N10O12S4
IUPAC Name: 3-hydroxy-N-[20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-dimethylidene-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
Canonical SMILES: CN1C2CSSCC(C(=O)N(C(=C)C(=O)SCC(C(=O)NCC1=O)NC(=O)C3=NC4=CC=CC=C4C=C3O)C)N(C(=O)CNC(=O)C(CSC(=O)C(=C)N(C2=O)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C
InChI: InChI=1S/C46H48N10O12S4/c1-23-45(67)69-19-29(51-41(63)37-33(57)15-25-11-7-9-13-27(25)49-37)39(61)47-18-36(60)56(6)32-22-72-71-21-31(43(65)53(23)3)55(5)35(59)17-48-40(62)30(20-70-46(68)24(2)54(4)44(32)66)52-42(64)38-34(58)16-26-12-8-10-14-28(26)50-38/h7-16,29-32,57-58H,1-2,17-22H2,3-6H3,(H,47,61)(H,48,62)(H,51,63)(H,52,64)
InChIKey: QLOZXPNJEDVFIH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9941484
TTD ID: D0H1YE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
DNA topoisomerase II (TOP2)	TT0IHXV	TOP2A_HUMAN ; TOP2B_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800004286)
2	A new topoisomerase II inhibitor, BE-22179, produced by a streptomycete. I. Producing strain, fermentation, isolation and biological activity. J Antibiot (Tokyo). 1994 Feb;47(2):129-35.